3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide

C22H18FN5O3 — CID 172684563

IUPAC3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(-c2c(C(N)=O)ccnc2F)cn1
InChIInChI=1S/C22H18FN5O3/c1-11-4-5-12(18-19(29)22(2,3)31-28-18)8-14(11)15-9-27-16(10-26-15)17-13(21(24)30)6-7-25-20(17)23/h4-10H,1-3H3,(H2,24,30)
InChIKeyAVZKKWIXJFYYKR-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.83
Rot. Bonds4

About 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide

3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 172684563) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound Name3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID172684563
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(-c2c(C(N)=O)ccnc2F)cn1
InChIInChI=1S/C22H18FN5O3/c1-11-4-5-12(18-19(29)22(2,3)31-28-18)8-14(11)15-9-27-16(10-26-15)17-13(21(24)30)6-7-25-20(17)23/h4-10H,1-3H3,(H2,24,30)
InChIKeyAVZKKWIXJFYYKR-UHFFFAOYSA-N
XLogP2.83
TPSA120.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 172684563) is 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide is Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(-c2c(C(N)=O)ccnc2F)cn1.
What is the InChIKey of 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is AVZKKWIXJFYYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-11-4-5-12(18-19(29)22(2,3)31-28-18)8-14(11)15-9-27-16(10-26-15)17-13(21(24)30)6-7-25-20(17)23/h4-10H,1-3H3,(H2,24,30).
What are the key properties of 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide?
3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 172684563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).